A Projective Thermostatting Dynamics Technique

A dynamical framework is developed with several variations for modeling multiple timescale molecular dynamics at constant temperature. The described approach can be adapted to various applications, including mixtures of heavy and light particles and models with stiff potentials. Canonical sampling properties are proved under the ergodicity assumption. Implications for numerical method development are discussed and the technique is validated in numerical experiments with model problems, including a simple model of a diatomic gas with anharmonic weak interaction.